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	hartrees
Energy at 0K	-99.777039
Energy at 298.15K	-99.776225
HF Energy	-99.777039
Nuclear repulsion energy	27.492573

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2247	2247	11.98
2	Σ	644	644	111.11
3	Π	209	209	50.65
3	Π	209	209	50.65

Atom	x (Å)	y (Å)	z (Å)
Li1	0.000	0.000	-2.080
C2	0.000	0.000	-0.151
N3	0.000	0.000	1.021

	Li1	C2	N3
Li1		1.9289	3.1005
C2	1.9289		1.1716
N3	3.1005	1.1716

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Li1	C2	N3	180.000		Li1	N3	C2	0.000
C2	Li1	N3	0.000

All results from a given calculation for LiCN (lithium cyanide)

using model chemistry: wB97X-D/3-21G

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Number	Element	Mulliken
1	Li	0.549
2	C	-0.092
3	N	-0.457

	x	y	z	Total
	0.000	0.000	-8.774	8.774
CHELPG
AIM
ESP

<r²>	26.043
(<r²>)^1/2	5.103